GENERAL INFO

Title: 000021869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -578.661743776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5047 -1.5869 -1.2149 2.5017

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5715 -73.4743 -76.2083 -6.9485 -9.9325 0.5006

JOB |

Energies

Energy Value Units
SCF Done: -578.661684996 Eh
Zero-point correction 0.259994 Eh
Thermal correction to Energy 0.274001 Eh
Thermal correction to Enthalpy 0.274946 Eh
Thermal correction to Gibbs Free Energy 0.218670 Eh
Sum of electronic and zero-point Energies -578.401691 Eh
Sum of electronic and thermal Energies -578.387684 Eh
Sum of electronic and thermal Enthalpies -578.386739 Eh
Sum of electronic and thermal Free Energies -578.443015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4729 2.0170 0.1519 2.5021

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4530 -74.4248 -75.3801 -11.8805 2.8806 1.0222

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